2-(4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}morpholin-3-yl)acetic acid

• ChemBase编号: 681321
• 分子式: C15H19NO5S
• 平均质量: 325.38006
• 单一同位素质量: 325.09839371
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C(CC(=O)O)COCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C15H19NO5S/c17-6-8-22-13-3-1-11(2-4-13)15(20)16-5-7-21-10-12(16)9-14(18)19/h1-4,12,17H,5-10H2,(H,18,19)
• InChIKey: RSKNGBCZMPDHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}morpholin-3-yl)acetic acid
• 别名: (4-{4-[(2-hydroxyethyl)thio]benzoyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8712075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1275321
• LogD (pH = 7.4): -2.7222998
• Log P: 0.5059306
• 摩尔折射率: 83.7129 cm^3
• 极化性: 32.114788 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -1.26
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6